Mrv1909 01142022422D          

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M  END
> <DATABASE_ID>
DBSALT000535

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(O)=O.CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(N)=O)NC(=O)[C@H](N)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C57H70N12O9S2.C2H4O2/c1-32(2)49-57(78)68-48(55(76)64-44(50(60)71)26-35-28-61-41-16-8-6-14-38(35)41)31-80-79-30-47(67-51(72)40(59)24-33-12-4-3-5-13-33)56(77)65-45(25-34-19-21-37(70)22-20-34)53(74)66-46(27-36-29-62-42-17-9-7-15-39(36)42)54(75)63-43(52(73)69-49)18-10-11-23-58;1-2(3)4/h3-9,12-17,19-22,28-29,32,40,43-49,61-62,70H,10-11,18,23-27,30-31,58-59H2,1-2H3,(H2,60,71)(H,63,75)(H,64,76)(H,65,77)(H,66,74)(H,67,72)(H,68,78)(H,69,73);1H3,(H,3,4)/t40-,43+,44+,45+,46-,47+,48+,49+;/m1./s1

> <INCHI_KEY>
KBIZSMHYSQUHDH-NCACADTJSA-N

> <FORMULA>
C59H74N12O11S2

> <MOLECULAR_WEIGHT>
1191.43

> <EXACT_MASS>
1190.504143599

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
158

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.8314998688684216

> <JCHEM_AVERAGE_POLARIZABILITY>
118.21756010061009

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-N-[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-{[(1S)-1-carbamoyl-2-(1H-indol-3-yl)ethyl]carbamoyl}-16-[(4-hydroxyphenyl)methyl]-13-[(1H-indol-3-yl)methyl]-6,9,12,15,18-pentaoxo-7-(propan-2-yl)-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-yl]-3-phenylpropanamide; acetic acid

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
1.066672329575462

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
11.54160361360001

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.427938893203558

> <JCHEM_PKA_STRONGEST_BASIC>
10.262826863479464

> <JCHEM_POLAR_SURFACE_AREA>
350.6399999999999

> <JCHEM_REFRACTIVITY>
306.2162000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
olcegepant

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000535

> <NAME>
Vapreotide acetate

> <DRUG_DRUGBANK_ID>
DB04894

> <DRUG_NAME>
Vapreotide

> <CAS_NUMBER>
849479-74-9

> <UNII>
5562377HFV

$$$$